3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 822950
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c26-21(19-14-23-24-20(19)17-6-2-1-3-7-17)25-11-8-18(9-12-25)27-15-16-5-4-10-22-13-16/h4-5,10,13-14,17-18H,1-3,6-9,11-12,15H2,(H,23,24)
• InChIKey: LDOVDLKKMGGCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.200898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2280216
• LogD (pH = 7.4): 2.2873864
• Log P: 2.2882814
• Molar Refractivity: 105.3421 cm^3
• Polarizability: 39.923405 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.47
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5